5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C13H12N6O4S — CID 3615353

IUPAC5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])nc2n1
InChIInChI=1S/C13H12N6O4S/c1-8-7-9(2)18-12(14-8)15-13(16-18)24(22,23)17-10-5-3-4-6-11(10)19(20)21/h3-7,17H,1-2H3
InChIKeyHLEYVNZPANJPGC-UHFFFAOYSA-N
MW348.34 g/mol
LogP1.45
Rot. Bonds4

About 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 3615353) has the molecular formula C13H12N6O4S and a molecular weight of 348.34 g/mol. Its IUPAC name is 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound Name5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
PubChem CID3615353
Molecular FormulaC13H12N6O4S
Molecular Weight348.34 g/mol
Exact Mass348.06
IUPAC Name5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])nc2n1
InChIInChI=1S/C13H12N6O4S/c1-8-7-9(2)18-12(14-8)15-13(16-18)24(22,23)17-10-5-3-4-6-11(10)19(20)21/h3-7,17H,1-2H3
InChIKeyHLEYVNZPANJPGC-UHFFFAOYSA-N
XLogP1.45
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The IUPAC name of 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 3615353) is 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The canonical SMILES for 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])nc2n1.
What is the InChIKey of 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The InChIKey is HLEYVNZPANJPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4S/c1-8-7-9(2)18-12(14-8)15-13(16-18)24(22,23)17-10-5-3-4-6-11(10)19(20)21/h3-7,17H,1-2H3.
What are the key properties of 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 348.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 3615353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).